5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase ID: 310186
• Molecular Formular: C4H3BrF3N3
• Molecular Mass: 229.9859296
• Monoisotopic Mass: 228.94624377
• SMILES: c1(nc(n(n1)C)Br)C(F)(F)F
• Canonical SMILES: Cn1nc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3
• InChIKey: ICJZTZADIAJBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
• Synonyms: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4024897
• LogD (pH = 7.4): 2.4024897
• Log P: 2.4024897
• Molar Refractivity: 47.3949 cm^3
• Polarizability: 13.010778 Å^3
• Polar Surface Area: 30.71 Å^2